GENERAL INFO

Title: 000256824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -962.942399153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3517 2.5785 0.8331 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3776 -85.2698 -78.8777 5.1889 3.1877 -0.7328

JOB |

Energies

Energy Value Units
SCF Done: -962.942372472 Eh
Zero-point correction 0.245877 Eh
Thermal correction to Energy 0.260477 Eh
Thermal correction to Enthalpy 0.261421 Eh
Thermal correction to Gibbs Free Energy 0.202070 Eh
Sum of electronic and zero-point Energies -962.696495 Eh
Sum of electronic and thermal Energies -962.681895 Eh
Sum of electronic and thermal Enthalpies -962.680951 Eh
Sum of electronic and thermal Free Energies -962.740302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4012 -2.3198 1.2750 4.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9369 -84.4532 -79.3955 3.0677 -2.9943 2.2056

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